CID 129908858

Ai-c15-surfactin

Structural Information

Molecular Formula
C53H93N7O13
SMILES
CCC(C)CCCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CC(C)C)CC(C)C)CC(=O)O)C(C)C)CC(C)C)CC(C)C)CCC(=O)O
InChI
InChI=1S/C53H93N7O13/c1-13-35(12)20-18-16-14-15-17-19-21-36-28-43(61)54-37(22-23-44(62)63)47(66)55-38(24-30(2)3)48(67)57-40(26-32(6)7)51(70)60-46(34(10)11)52(71)58-41(29-45(64)65)50(69)56-39(25-31(4)5)49(68)59-42(27-33(8)9)53(72)73-36/h30-42,46H,13-29H2,1-12H3,(H,54,61)(H,55,66)(H,56,69)(H,57,67)(H,58,71)(H,59,68)(H,60,70)(H,62,63)(H,64,65)/t35?,36-,37+,38+,39-,40-,41+,42+,46+/m1/s1
InChIKey
AUGDZMMHGKDWLQ-UFNABWCNSA-N
Compound name
3-[(3S,6R,9S,12S,15R,18S,21S,25R)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-25-(9-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-21-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1035.6831 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1036.6904 317.9
[M+Na]+ 1058.6723 316.1
[M-H]- 1034.6758 308.3
[M+NH4]+ 1053.7169 313.0
[M+K]+ 1074.6463 289.9
[M+H-H2O]+ 1018.6804 287.3
[M+HCOO]- 1080.6813 313.0
[M+CH3COO]- 1094.6970 315.0
[M+Na-2H]- 1056.6578 325.2
[M]+ 1035.6826 322.9
[M]- 1035.6836 322.9
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.