CID 24762198

Srg

Structural Information

Molecular Formula
C24H41N5O7
SMILES
CC(C)[C@H]1[C@@H](CC(=O)NCC/C=C/[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C24H41N5O7/c1-12(2)18-16(30)11-17(31)25-10-8-7-9-15(21(32)27-18)26-22(33)19(13(3)4)28-24(36)29-20(14(5)6)23(34)35/h7,9,12-16,18-20,30H,8,10-11H2,1-6H3,(H,25,31)(H,26,33)(H,27,32)(H,34,35)(H2,28,29,36)/b9-7+/t15-,16+,18-,19-,20-/m0/s1
InChIKey
OSJZOUADGQCZOA-WJLJZQKYSA-N
Compound name
(2S)-2-[[(2S)-1-[[(4R,5S,8S,9E)-4-hydroxy-2,7-dioxo-5-propan-2-yl-1,6-diazacyclododec-9-en-8-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.3006 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.30788 220.4
[M+Na]+ 534.28982 216.8
[M-H]- 510.29332 213.1
[M+NH4]+ 529.33442 217.5
[M+K]+ 550.26376 217.4
[M+H-H2O]+ 494.29786 216.3
[M+HCOO]- 556.29880 224.1
[M+CH3COO]- 570.31445 244.0
[M+Na-2H]- 532.27527 207.7
[M]+ 511.30005 209.7
[M]- 511.30115 209.7
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.