CID 155802433

Micropeptin 90

Structural Information

Molecular Formula
C42H59N9O15S
SMILES
C[C@H]1[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)NC(C(=O)O1)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CCCN=C(N)N)NC(=O)C(COS(=O)(=O)O)O
InChI
InChI=1S/C42H59N9O15S/c1-22(2)33-41(61)66-23(3)34(49-37(57)31(53)21-65-67(62,63)64)38(58)46-27(11-8-18-45-42(43)44)35(55)47-28-16-17-32(54)51(39(28)59)30(20-24-9-6-5-7-10-24)40(60)50(4)29(36(56)48-33)19-25-12-14-26(52)15-13-25/h5-7,9-10,12-15,22-23,27-34,52-54H,8,11,16-21H2,1-4H3,(H,46,58)(H,47,55)(H,48,56)(H,49,57)(H4,43,44,45)(H,62,63,64)/t23-,27+,28+,29+,30+,31?,32-,33?,34-/m0/s1
InChIKey
XYLRPTCPMWMQJO-DTZDLPBWSA-N
Compound name
[3-[[(2R,5R,11S,12S,15R,18R,21S)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-hydroxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

961.38513 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 962.39241 296.6
[M+Na]+ 984.37435 298.4
[M-H]- 960.37785 288.9
[M+NH4]+ 979.41895 294.6
[M+K]+ 1000.3483 280.3
[M+H-H2O]+ 944.38239 270.2
[M+HCOO]- 1006.3833 294.9
[M+CH3COO]- 1020.3990 297.3
[M+Na-2H]- 982.35980 311.9
[M]+ 961.38458 311.4
[M]- 961.38568 311.4
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.