CID 155802292

Tolybyssidin b

Structural Information

Molecular Formula
C72H114N16O16S
SMILES
CCC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N/C(=C\C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)[C@@H](C)O)C(C)C)CCSC)CC2=CC=C(C=C2)O)CCCN=C(N)N)C(C)C)CC3=CC=CC=C3)C(C)C)C(C)C)C(C)C)[C@H](C)O
InChI
InChI=1S/C72H114N16O16S/c1-17-40(13)56-69(102)88-57(41(14)89)70(103)85-55(39(11)12)67(100)84-54(38(9)10)66(99)83-52(36(5)6)65(98)80-50(33-43-23-20-19-21-24-43)63(96)82-51(35(3)4)64(97)76-46(18-2)59(92)77-47(25-22-31-75-72(73)74)60(93)79-49(34-44-26-28-45(91)29-27-44)62(95)78-48(30-32-105-16)61(94)81-53(37(7)8)68(101)87-58(42(15)90)71(104)86-56/h18-21,23-24,26-29,35-42,47-58,89-91H,17,22,25,30-34H2,1-16H3,(H,76,97)(H,77,92)(H,78,95)(H,79,93)(H,80,98)(H,81,94)(H,82,96)(H,83,99)(H,84,100)(H,85,103)(H,86,104)(H,87,101)(H,88,102)(H4,73,74,75)/b46-18-/t40?,41-,42+,47-,48-,49-,50+,51-,52-,53-,54-,55+,56-,57-,58+/m0/s1
InChIKey
QONBOMKYCJJCSL-WLKXNXGUSA-N
Compound name
2-[3-[(2S,5S,8S,11S,14R,17S,20S,23R,26S,29S,32R,35S,38Z)-32-benzyl-17-butan-2-yl-38-ethylidene-14-[(1R)-1-hydroxyethyl]-20-[(1S)-1-hydroxyethyl]-5-[(4-hydroxyphenyl)methyl]-8-(2-methylsulfanylethyl)-3,6,9,12,15,18,21,24,27,30,33,36,39-tridecaoxo-11,23,26,29,35-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazacyclononatriacont-2-yl]propyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1490.8319 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1491.8392 339.6
[M+Na]+ 1513.8211 339.9
[M-H]- 1489.8246 330.1
[M+NH4]+ 1508.8657 334.6
[M+K]+ 1529.7951 312.5
[M+H-H2O]+ 1473.8292 304.1
[M+HCOO]- 1535.8301 333.5
[M+CH3COO]- 1549.8458 334.3
[M+Na-2H]- 1511.8066 346.7
[M]+ 1490.8314 346.1
[M]- 1490.8324 346.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.