CID 492637

Ser-d-ala-asp-asn-asn-ser-d-allo-thr

Structural Information

Molecular Formula
C42H71N9O17
SMILES
CCCCCCCCCCCCC(C)(C1CC(=O)NC(C(=O)N[C@@H](C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)[C@@H](C)O)CO)CC(=O)N)CC(=O)N)CC(=O)O)C)CO)O
InChI
InChI=1S/C42H71N9O17/c1-5-6-7-8-9-10-11-12-13-14-15-42(4,67)29-19-32(57)46-27(20-52)39(64)45-22(2)35(60)47-26(18-33(58)59)38(63)49-24(16-30(43)55)36(61)48-25(17-31(44)56)37(62)50-28(21-53)40(65)51-34(23(3)54)41(66)68-29/h22-29,34,52-54,67H,5-21H2,1-4H3,(H2,43,55)(H2,44,56)(H,45,64)(H,46,57)(H,47,60)(H,48,61)(H,49,63)(H,50,62)(H,51,65)(H,58,59)/t22-,23-,24?,25?,26?,27?,28?,29?,34?,42?/m1/s1
InChIKey
INJLZOSCEJMAGG-PUYDBOFBSA-N
Compound name
2-[(18R)-9,12-bis(2-amino-2-oxoethyl)-3-[(1R)-1-hydroxyethyl]-6,21-bis(hydroxymethyl)-25-(2-hydroxytetradecan-2-yl)-18-methyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-15-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

973.49677 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 974.50405 289.9
[M+Na]+ 996.48599 285.9
[M-H]- 972.48949 277.0
[M+NH4]+ 991.53059 283.4
[M+K]+ 1012.4599 267.1
[M+H-H2O]+ 956.49403 260.7
[M+HCOO]- 1018.4950 283.9
[M+CH3COO]- 1032.5106 286.6
[M+Na-2H]- 994.47144 296.4
[M]+ 973.49622 282.6
[M]- 973.49732 282.6
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.