CID 11607396

Bdbm9699

Structural Information

Molecular Formula
C41H53N5O9
SMILES
CCCC(C(=O)C(=O)NCC(=O)N[C@@H](C1=CC=CC=C1)C(=O)O)NC(=O)[C@@H]2CC3=C4CN2C(=O)[C@@H](NC(=O)CCCCCCOC(=C4)C=C3)C5CCCCC5
InChI
InChI=1S/C41H53N5O9/c1-2-13-31(37(49)39(51)42-24-34(48)45-36(41(53)54)27-16-9-6-10-17-27)43-38(50)32-23-28-19-20-30-22-29(28)25-46(32)40(52)35(26-14-7-5-8-15-26)44-33(47)18-11-3-4-12-21-55-30/h6,9-10,16-17,19-20,22,26,31-32,35-36H,2-5,7-8,11-15,18,21,23-25H2,1H3,(H,42,51)(H,43,50)(H,44,47)(H,45,48)(H,53,54)/t31?,32-,35-,36-/m0/s1
InChIKey
YQRXHHYPBWDIBF-KPMNLTOXSA-N
Compound name
(2S)-2-[[2-[[3-[[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.016,20]henicosa-13(21),14,16(20)-triene-18-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

759.38434 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.39162 284.6
[M+Na]+ 782.37356 284.7
[M-H]- 758.37706 279.8
[M+NH4]+ 777.41816 283.6
[M+K]+ 798.34750 272.1
[M+H-H2O]+ 742.38160 256.8
[M+HCOO]- 804.38254 284.3
[M+CH3COO]- 818.39819 290.4
[M+Na-2H]- 780.35901 302.4
[M]+ 759.38379 307.0
[M]- 759.38489 307.0
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

No patent data available for this compound.