CID 130476723

Risuteganib

Structural Information

Molecular Formula
C22H39N9O11S
SMILES
C[C@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)CN)O
InChI
InChI=1S/C22H39N9O11S/c1-11(32)17(20(37)31-7-3-5-14(31)21(38)39)30-19(36)13(10-43(40,41)42)29-16(34)9-27-18(35)12(28-15(33)8-23)4-2-6-26-22(24)25/h11-14,17,32H,2-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,30,36)(H,38,39)(H4,24,25,26)(H,40,41,42)/t11-,12+,13+,14+,17+/m1/s1
InChIKey
MYZAXBZLEILEBR-RVFOSREFSA-N
Compound name
(2S)-1-[(2S,3R)-2-[[(2R)-2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-sulfopropanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

1432
Patents

637.24896 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.25624 230.5
[M+Na]+ 660.23818 237.2
[M+NH4]+ 655.28278 236.8
[M+K]+ 676.21212 228.0
[M-H]- 636.24168 229.5
[M+Na-2H]- 658.22363 251.4
[M]+ 637.24841 234.9
[M]- 637.24951 234.9
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