CID 146684787

[seco-4/5][d-asp3]mc-htyr

Structural Information

Molecular Formula
C52H74N10O14
SMILES
C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)N[C@H](CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)C(=O)O)N)[C@H](CC2=CC=CC=C2)OC
InChI
InChI=1S/C52H74N10O14/c1-29(26-30(2)42(76-7)27-35-12-9-8-10-13-35)15-21-37(53)31(3)45(66)60-40(50(72)73)23-24-44(65)62(6)33(5)47(68)57-32(4)46(67)59-38(22-18-34-16-19-36(63)20-17-34)48(69)61-41(51(74)75)28-43(64)58-39(49(70)71)14-11-25-56-52(54)55/h8-10,12-13,15-17,19-21,26,30-32,37-42,63H,5,11,14,18,22-25,27-28,53H2,1-4,6-7H3,(H,57,68)(H,58,64)(H,59,67)(H,60,66)(H,61,69)(H,70,71)(H,72,73)(H,74,75)(H4,54,55,56)/b21-15+,29-26+/t30-,31-,32+,37-,38-,39-,40+,41+,42-/m0/s1
InChIKey
AFXPXSUFDIMWIH-QDFQMAEMSA-N
Compound name
(2R)-2-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-5-[[3-[[(2R)-1-[[(2S)-1-[[(1R)-1-carboxy-3-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-oxopropyl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-oxoprop-1-en-2-yl]-methylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.5386 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5459 326.0
[M+Na]+ 1085.5278 318.0
[M-H]- 1061.5313 335.5
[M+NH4]+ 1080.5724 327.2
[M+K]+ 1101.5018 314.9
[M+H-H2O]+ 1045.5359 299.3
[M+HCOO]- 1107.5368 326.0
[M+CH3COO]- 1121.5525 327.0
[M+Na-2H]- 1083.5133 370.8
[M]+ 1062.5381 363.2
[M]- 1062.5391 363.2
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.