CID 155802447

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

Structural Information

Molecular Formula
C41H60N10O9
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)C(C)C)NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC3=CC=CC=C3
InChI
InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31+,32-,33-/m0/s1
InChIKey
ZDOVFDLIJJGVQM-RRKFYBCGSA-N
Compound name
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-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

836.45447 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.46175 291.1
[M+Na]+ 859.44369 292.3
[M-H]- 835.44719 282.2
[M+NH4]+ 854.48829 288.5
[M+K]+ 875.41763 275.0
[M+H-H2O]+ 819.45173 258.5
[M+HCOO]- 881.45267 288.8
[M+CH3COO]- 895.46832 291.3
[M+Na-2H]- 857.42914 307.1
[M]+ 836.45392 308.4
[M]- 836.45502 308.4
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.