CID 155802140

Micropeptin 88a

Structural Information

Molecular Formula
C44H65N7O12
SMILES
CC[C@H](C)C1C(=O)O[C@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)C(C)C)O)CC4CCC(C=C4)O)NC(=O)CCC(C(=O)O)N)C
InChI
InChI=1S/C44H65N7O12/c1-7-24(4)35-44(62)63-25(5)36(48-33(53)19-17-29(45)43(60)61)40(57)47-31(21-27-13-15-28(52)16-14-27)38(55)46-30-18-20-34(54)51(41(30)58)37(23(2)3)42(59)50(6)32(39(56)49-35)22-26-11-9-8-10-12-26/h8-13,15,23-25,27-32,34-37,52,54H,7,14,16-22,45H2,1-6H3,(H,46,55)(H,47,57)(H,48,53)(H,49,56)(H,60,61)/t24-,25-,27?,28?,29?,30-,31-,32-,34+,35?,36-,37-/m0/s1
InChIKey
JTGYNJHWOAUNEK-HZZFPCBNSA-N
Compound name
2-amino-5-[[(2S,5S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

883.4691 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 884.47638 296.3
[M+Na]+ 906.45832 296.6
[M-H]- 882.46182 287.0
[M+NH4]+ 901.50292 293.2
[M+K]+ 922.43226 277.2
[M+H-H2O]+ 866.46636 268.6
[M+HCOO]- 928.46730 293.7
[M+CH3COO]- 942.48295 296.2
[M+Na-2H]- 904.44377 308.8
[M]+ 883.46855 307.5
[M]- 883.46965 307.5
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.