CID 155802062

(2r)-2-[[(3s,6s,9s,12s,15r)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid

Structural Information

Molecular Formula
C41H60N10O9S
SMILES
C[C@H]1C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1C)CCC2=CC=C(C=C2)O)CCSC)NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C41H60N10O9S/c1-25-34(53)48-33(24-27-10-5-4-6-11-27)35(54)44-21-8-7-12-29(49-41(60)50-32(39(58)59)13-9-22-45-40(42)43)36(55)46-30(20-23-61-3)37(56)47-31(38(57)51(25)2)19-16-26-14-17-28(52)18-15-26/h4-6,10-11,14-15,17-18,25,29-33,52H,7-9,12-13,16,19-24H2,1-3H3,(H,44,54)(H,46,55)(H,47,56)(H,48,53)(H,58,59)(H4,42,43,45)(H2,49,50,60)/t25-,29+,30-,31-,32+,33-/m0/s1
InChIKey
GGWYPJGDZASPSW-IRCKBHOPSA-N
Compound name
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-12-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

868.4266 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 869.43388 295.6
[M+Na]+ 891.41582 298.9
[M-H]- 867.41932 286.8
[M+NH4]+ 886.46042 293.9
[M+K]+ 907.38976 280.8
[M+H-H2O]+ 851.42386 264.5
[M+HCOO]- 913.42480 294.0
[M+CH3COO]- 927.44045 296.4
[M+Na-2H]- 889.40127 311.1
[M]+ 868.42605 316.0
[M]- 868.42715 316.0
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.