CID 6451127

191152-96-2

Structural Information

Molecular Formula
C54H66N6O19S
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)SCCOC(=O)CCCC(=O)OC[C@H]5[C@@H](C[C@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])/C
InChI
InChI=1S/C54H66N6O19S/c1-24-13-11-14-25(2)51(70)56-41-45(67)39-38(40-48(30(7)44(39)66)79-54(9,50(40)69)76-18-17-33(73-10)27(4)47(77-31(8)61)29(6)43(65)28(5)42(24)64)46(68)49(41)80-20-19-74-36(62)15-12-16-37(63)75-23-34-32(58-59-55)21-35(78-34)60-22-26(3)52(71)57-53(60)72/h11,13-14,17-18,22,24,27-29,32-35,42-43,47,64-66H,12,15-16,19-21,23H2,1-10H3,(H,56,70)(H,57,71,72)/b13-11+,18-17+,25-14-/t24-,27+,28+,29+,32+,33-,34-,35-,42-,43+,47+,54-/m0/s1
InChIKey
PUXXMOAFMJYULQ-IPFSDGDRSA-N
Compound name
1-O-[2-[[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-13-acetyloxy-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,27,29-tetraoxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-26-yl]sulfanyl]ethyl] 5-O-[[(2R,3R,5S)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl] pentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1134.4104 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1135.4177 281.0
[M+Na]+ 1157.3996 287.6
[M-H]- 1133.4031 279.9
[M+NH4]+ 1152.4442 283.8
[M+K]+ 1173.3736 275.4
[M+H-H2O]+ 1117.4077 270.5
[M+HCOO]- 1179.4086 284.5
[M+CH3COO]- 1193.4243 286.6
[M+Na-2H]- 1155.3851 294.6
[M]+ 1134.4099 308.0
[M]- 1134.4109 308.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.