CID 9852364

Nc-1900

Structural Information

Molecular Formula
C25H41N11O9
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CO)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N
InChI
InChI=1S/C25H41N11O9/c26-17(38)9-14(34-21(42)13-5-6-19(40)32-13)22(43)35-15(11-37)24(45)36-8-2-4-16(36)23(44)33-12(3-1-7-30-25(28)29)20(41)31-10-18(27)39/h12-16,37H,1-11H2,(H2,26,38)(H2,27,39)(H,31,41)(H,32,40)(H,33,44)(H,34,42)(H,35,43)(H4,28,29,30)/t12-,13-,14-,15-,16-/m0/s1
InChIKey
ZUKYEQRWBONAMM-QXKUPLGCSA-N
Compound name
(2S)-N-[(2S)-1-[(2S)-2-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

3
Patents

639.3089 Da
Monoisotopic Mass

-6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.31618 240.7
[M+Na]+ 662.29812 235.7
[M-H]- 638.30162 239.3
[M+NH4]+ 657.34272 240.8
[M+K]+ 678.27206 243.8
[M+H-H2O]+ 622.30616 219.0
[M+HCOO]- 684.30710 241.6
[M+CH3COO]- 698.32275 244.9
[M+Na-2H]- 660.28357 268.4
[M]+ 639.30835 266.9
[M]- 639.30945 266.9
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