CID 155802337

Oscillamide c

Structural Information

Molecular Formula
C49H68N10O10
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)NCCCC[C@H](C(=O)N1)NC(=O)N[C@H](CCCN=C(N)N)C(=O)O)CC2=CC=CC=C2)CCC3=CC=C(C=C3)O)C)CCC4=CC=C(C=C4)O
InChI
InChI=1S/C49H68N10O10/c1-4-30(2)41-45(65)54-37(25-19-31-15-21-34(60)22-16-31)46(66)59(3)40(26-20-32-17-23-35(61)24-18-32)44(64)55-39(29-33-11-6-5-7-12-33)42(62)52-27-9-8-13-36(43(63)58-41)56-49(69)57-38(47(67)68)14-10-28-53-48(50)51/h5-7,11-12,15-18,21-24,30,36-41,60-61H,4,8-10,13-14,19-20,25-29H2,1-3H3,(H,52,62)(H,54,65)(H,55,64)(H,58,63)(H,67,68)(H4,50,51,53)(H2,56,57,69)/t30-,36+,37-,38+,39-,40-,41-/m0/s1
InChIKey
TTWROJJNRKDVPJ-WZOZYBMTSA-N
Compound name
(2R)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-12-[(2S)-butan-2-yl]-6,9-bis[2-(4-hydroxyphenyl)ethyl]-7-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.51196 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.51924 305.5
[M+Na]+ 979.50118 308.0
[M-H]- 955.50468 298.1
[M+NH4]+ 974.54578 303.7
[M+K]+ 995.47512 289.8
[M+H-H2O]+ 939.50922 271.9
[M+HCOO]- 1001.5102 303.6
[M+CH3COO]- 1015.5258 305.7
[M+Na-2H]- 977.48663 323.1
[M]+ 956.51141 325.8
[M]- 956.51251 325.8
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.