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 212.2
[M+Na]+ 534.28982 209.8
[M+NH4]+ 529.33442 226.8
[M+K]+ 550.26376 213.9
[M-H]- 510.29332 206.2
[M+Na-2H]- 532.27527 206.1
[M]+ 511.30005 208.3
[M]- 511.30115 208.3
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.