CID 10056525

Microginin 299a

Structural Information

Molecular Formula
C45H67ClN6O10
SMILES
CC(C)[C@@H](C(=O)N(C)[C@@H](C(C)C)C(=O)N(C)[C@@H](CC1=CC=C(C=C1)O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)O)NC(=O)[C@H]([C@H](CCCCCCCCl)N)O
InChI
InChI=1S/C45H67ClN6O10/c1-27(2)37(49-41(57)39(55)33(47)13-10-8-7-9-11-23-46)43(59)51(6)38(28(3)4)44(60)50(5)36(26-30-17-21-32(54)22-18-30)42(58)52-24-12-14-35(52)40(56)48-34(45(61)62)25-29-15-19-31(53)20-16-29/h15-22,27-28,33-39,53-55H,7-14,23-26,47H2,1-6H3,(H,48,56)(H,49,57)(H,61,62)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
GTUNZCVHPMEXMH-ZTYVOHGWSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-3-amino-10-chloro-2-hydroxydecanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methylbutanoyl]-methylamino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.4607 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.46798 278.2
[M+Na]+ 909.44992 278.9
[M-H]- 885.45342 285.6
[M+NH4]+ 904.49452 282.1
[M+K]+ 925.42386 272.5
[M+H-H2O]+ 869.45796 254.9
[M+HCOO]- 931.45890 282.4
[M+CH3COO]- 945.47455 322.2
[M+Na-2H]- 907.43537 312.8
[M]+ 886.46015 322.0
[M]- 886.46125 322.0
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.