CID 176873

Cilengitide

Structural Information

Molecular Formula
C27H40N8O7
SMILES
CC(C)[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1C)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
InChI
InChI=1S/C27H40N8O7/c1-15(2)22-25(41)33-17(10-7-11-30-27(28)29)23(39)31-14-20(36)32-18(13-21(37)38)24(40)34-19(26(42)35(22)3)12-16-8-5-4-6-9-16/h4-6,8-9,15,17-19,22H,7,10-14H2,1-3H3,(H,31,39)(H,32,36)(H,33,41)(H,34,40)(H,37,38)(H4,28,29,30)/t17-,18-,19+,22-/m0/s1
InChIKey
AMLYAMJWYAIXIA-VWNVYAMZSA-N
Compound name
2-[(2S,5R,8S,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-7-methyl-3,6,9,12,15-pentaoxo-8-propan-2-yl-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

301
References

14357
Patents

588.302 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.30928 254.7
[M+Na]+ 611.29122 256.4
[M-H]- 587.29472 242.8
[M+NH4]+ 606.33582 251.4
[M+K]+ 627.26516 238.7
[M+H-H2O]+ 571.29926 226.4
[M+HCOO]- 633.30020 252.8
[M+CH3COO]- 647.31585 257.6
[M+Na-2H]- 609.27667 263.5
[M]+ 588.30145 263.8
[M]- 588.30255 263.8
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

patents stripe