CID 486579

Chembl384873

Structural Information

Molecular Formula
C41H50N6O29S5
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)OS(=O)(=O)O)C(=O)N[C@@H](CC1=CC=C(C=C1)OS(=O)(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)OS(=O)(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)OS(=O)(=O)O)N
InChI
InChI=1S/C41H50N6O29S5/c1-21(2)15-29(44-39(53)31(19-34(48)75-80(66,67)68)43-36(50)28(42)16-22-3-9-25(10-4-22)72-77(57,58)59)37(51)46-32(20-35(49)76-81(69,70)71)40(54)45-30(17-23-5-11-26(12-6-23)73-78(60,61)62)38(52)47-33(41(55)56)18-24-7-13-27(14-8-24)74-79(63,64)65/h3-14,21,28-33H,15-20,42H2,1-2H3,(H,43,50)(H,44,53)(H,45,54)(H,46,51)(H,47,52)(H,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
UVBWJVCKSYOUCK-FSJACQRISA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxo-4-sulfooxybutanoyl]amino]-3-(4-sulfooxyphenyl)propanoyl]amino]-3-(4-sulfooxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1250.1226 Da
Monoisotopic Mass

-3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1251.1299 271.3
[M+Na]+ 1273.1118 273.8
[M-H]- 1249.1153 283.0
[M+NH4]+ 1268.1564 275.9
[M+K]+ 1289.0858 264.4
[M+H-H2O]+ 1233.1199 255.8
[M+HCOO]- 1295.1208 276.4
[M+CH3COO]- 1309.1365 278.5
[M+Na-2H]- 1271.0973 307.0
[M]+ 1250.1221 301.1
[M]- 1250.1231 301.1
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.