CID 155801637

Micropeptin sd-1002

Structural Information

Molecular Formula
C51H70N8O13
SMILES
CCCCCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CC3=CC=C(C=C3)O)O)[C@@H](C)CC)C)CC4=CNC5=CC=CC=C54)C(C)C)C
InChI
InChI=1S/C51H70N8O13/c1-8-10-11-16-39(61)53-37(25-41(63)64)46(66)57-43-29(6)72-51(71)42(27(3)4)56-47(67)38(24-31-26-52-34-15-13-12-14-33(31)34)58(7)50(70)44(28(5)9-2)59-40(62)22-21-35(49(59)69)54-45(65)36(55-48(43)68)23-30-17-19-32(60)20-18-30/h12-15,17-20,26-29,35-38,40,42-44,52,60,62H,8-11,16,21-25H2,1-7H3,(H,53,61)(H,54,65)(H,55,68)(H,56,67)(H,57,66)(H,63,64)/t28-,29-,35-,36-,37-,38-,40+,42-,43-,44-/m0/s1
InChIKey
AWYLSHUAIRJXQH-IATMBTRSSA-N
Compound name
(3S)-4-[[(2S,5S,8S,11S,12S,15S,18S,21R)-2-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)methyl]-5-(1H-indol-3-ylmethyl)-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]-3-(hexanoylamino)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1002.5062 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1003.5135 307.5
[M+Na]+ 1025.4954 309.7
[M-H]- 1001.4989 300.5
[M+NH4]+ 1020.5400 305.6
[M+K]+ 1041.4694 291.2
[M+H-H2O]+ 985.50346 279.6
[M+HCOO]- 1047.5044 305.7
[M+CH3COO]- 1061.5201 307.8
[M+Na-2H]- 1023.4809 315.4
[M]+ 1002.5057 324.3
[M]- 1002.5067 324.3
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.